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CHEMBRIDGE-ZINC04703142

 MMsINC code: MMs00778744
Type: Neutral
Formula: C18H26N4O2
SMILES:   O=C(NCc1cccnc1)C(=O)NN=C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C18H26N4O2/c1-18(2,3)14-6-8-15(9-7-14)21-22-17(24)16(23)20-12-13-5-4-10-19-11-13/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,20,23)(H,22,24)/b21-15-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -3.8758  SlogP: 2.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049375  Sterimol/B1: 3.12778  Sterimol/B2: 3.92149  Sterimol/B3: 4.03844
  Sterimol/B4: 4.46623  Sterimol/L: 20.2795 
 
 Surface and Volume Properties
  Accessible surface: 627.291  Positive charged surface: 430.526  Negative charged surface: 196.765  Volume: 333.625
  Hydrophobic surface: 436.75  Hydrophilic surface: 190.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.